CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15997_p0 (5323)

Formula C₄H₁₁N

MW 73.14

InChIKey KDSNLYIMUZNERS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.3014

PSA 26.02

MR 24.0494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.6705

PM7_Total_Energy_ev -826.46921

PM7_Electronic_Energy_ev -3527.25937

PM7_Dipole_Debye 2.27249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev 3.55

PM7_COSMO_Area_square_ang 127.83

PM7_COSMO_Volue_cubic_ang 118.26

PM7_Electron_Affinity_ev -3.55

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 13.088

PM7_Global_Hardness_ev 6.544

PM7_Global_Softness_ev 0.1528117359413203

PM7_Chemical_Potential_ev -2.994

PM7_Electronigativity_ev 2.994

PM7_Back_Donation_Energy_ev -1.636

PM7_Electrophilicity_ev 0.6849049511002445

OPENEYE_Name 2-methylpropan-1-amine

SMILES CC(C)CN

Canonical_SMILES NCC(C)C

InChI 1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

InChI_3D 1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)/rA:16nCCCCNHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;.433,3.25,0;-.433,3.25,0;

Duplicates ChEBI15997_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.sdf

Formula	C₄H₁₁N
MW	73.14
InChIKey	KDSNLYIMUZNERS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.3014
PSA	26.02
MR	24.0494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.6705
PM7_Total_Energy_ev	-826.46921
PM7_Electronic_Energy_ev	-3527.25937
PM7_Dipole_Debye	2.27249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	3.55
PM7_COSMO_Area_square_ang	127.83
PM7_COSMO_Volue_cubic_ang	118.26
PM7_Electron_Affinity_ev	-3.55
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	13.088
PM7_Global_Hardness_ev	6.544
PM7_Global_Softness_ev	0.1528117359413203
PM7_Chemical_Potential_ev	-2.994
PM7_Electronigativity_ev	2.994
PM7_Back_Donation_Energy_ev	-1.636
PM7_Electrophilicity_ev	0.6849049511002445
OPENEYE_Name	2-methylpropan-1-amine
SMILES	CC(C)CN
Canonical_SMILES	NCC(C)C
InChI	1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
InChI_3D	1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)/rA:16nCCCCNHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s5;/rC:;1,1,0;0,2,0;0,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.5,1,0;.433,3.25,0;-.433,3.25,0;
Duplicates	ChEBI15997_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p0.sdf